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Ti4Mn3Ag

Alexandria ALEX

Alex-ID: agm047001065 · 空间群: P4/mmm (#123)

基础信息

化学式
Ti4Mn3Ag
Alex-ID
agm047001065
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
114.68
ų
晶胞参数 a
2.9890
Å
晶胞参数 b
2.9890
Å
晶胞参数 c
12.8364
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4Mn3Ag
Ti
4.00 · 50.0%
Mn
3.00 · 37.5%
Ag
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-0.2063
eV/atom
校正后总能量
-63.5900
eV
原始总能量
-63.5900
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
6.6643
总磁矩
0.6268
μB

其他信息

原型 ID

AB3C4_38_spg123

分解产物

TiMn Ti3Mn2Ag

计算时间

2025-07-01 12:39:07

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047001065).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm047001065
data_agm047001065
_cell_length_a     2.98896
_cell_length_b     2.98896
_cell_length_c     12.83636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.67823
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.50000 0.50000 0.84080 1.00000
  Ti2 Ti 0.50000 0.50000 0.15920 1.00000
  Ti3 Ti 0.50000 0.50000 0.38439 1.00000
  Ti4 Ti 0.50000 0.50000 0.61561 1.00000
  Mn1 Mn 0.00000 0.00000 0.26382 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.73618 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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